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ENAMINE-ZINC03166805

 MMsINC code: MMs01292913
Type: Neutral
Formula: C11H8BrNO3
SMILES:   Brc1ccc(cc1)C(Oc1noc(c1)C)=O
InChI:   InChI=1/C11H8BrNO3/c1-7-6-10(13-16-7)15-11(14)8-2-4-9(12)5-3-8/h2-6H,1H3

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Potential Energy
Epot(MMFF94)=64.0032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.093 g/mol  logS: -3.86033  SlogP: 2.96472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00463824  Sterimol/B1: 2.16766  Sterimol/B2: 2.51195  Sterimol/B3: 3.74899
  Sterimol/B4: 3.98159  Sterimol/L: 16.0366 
 
 Surface and Volume Properties
  Accessible surface: 457.374  Positive charged surface: 184.644  Negative charged surface: 272.73  Volume: 214.5
  Hydrophobic surface: 389.697  Hydrophilic surface: 67.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.